[3-(3-chlorophenoxy)propyl](methyl)amine

• ChemBase ID: 15791
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1cc(cc(c1)OCCCNC)Cl
• Canonical SMILES: CNCCCOc1cccc(c1)Cl
• InChI: InChI=1S/C10H14ClNO/c1-12-6-3-7-13-10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7H2,1H3
• InChIKey: UICVFSKWBRBFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-chlorophenoxy)propyl](methyl)amine
• IUPAC Traditional name: [3-(3-chlorophenoxy)propyl](methyl)amine
• Synonyms: 3-(3-Chlorophenoxy)-N-methylpropan-1-amine; 3-(3-Chlorophenoxy)-N-methyl-1-propanamine; [3-(3-chlorophenoxy)propyl](methyl)amine; 3-(3-chlorophenoxy)-N-methyl-1-propanamine

Database IDs

• CAS Number: 361395-22-4
• MDL Number: MFCD06800436
• PubChem SID: 160979098
• PubChem CID: 23004751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1083535
• LogD (pH = 7.4): -0.47862324
• Log P: 2.1151755
• Molar Refractivity: 54.9158 cm^3
• Polarizability: 21.759989 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 34°C
• Hydrophobicity(logP): 2.783

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H14ClNO

DETAILS

Sigma Aldrich - CBR00243

Other Notes
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Legal Information
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